1,3-diethyl-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 209342
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(n(c(=O)n(c1=O)CC)CC)O)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: CCn1c(O)c(C2NCCc3c2[nH]c2c3cccc2)c(=O)n(c1=O)CC
• InChI: InChI=1S/C19H22N4O3/c1-3-22-17(24)14(18(25)23(4-2)19(22)26)16-15-12(9-10-20-16)11-7-5-6-8-13(11)21-15/h5-8,16,20-21,24H,3-4,9-10H2,1-2H3
• InChIKey: ULHVYIOHFCAFRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-diethyl-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyrimidine-2,4-dione

登记号

• PubChem SID: 164265252
• PubChem CID: 4835399

理论计算性质

• Acid pKa: 6.323346
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.0135091115
• LogD (pH = 7.4): 0.7380798
• Log P: 0.75994444
• 摩尔折射率: 107.6587 cm^3
• 极化性: 38.56717 Å^3
• 极化表面积: 88.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds